[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate

C16H18N2O4 — CID 45351914

IUPAC[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C16H18N2O4/c1-4-21-14-7-5-12(6-8-14)15(19)11(2)22-16(20)13-9-17-18(3)10-13/h5-11H,4H2,1-3H3
InChIKeyACTFCGDCLJDKOH-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.25
Rot. Bonds6

About [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate

[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate (PubChem CID 45351914) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
PubChem CID45351914
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C16H18N2O4/c1-4-21-14-7-5-12(6-8-14)15(19)11(2)22-16(20)13-9-17-18(3)10-13/h5-11H,4H2,1-3H3
InChIKeyACTFCGDCLJDKOH-UHFFFAOYSA-N
XLogP2.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760637
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275153
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651531
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-1-methylpyrazole-4-carbohydrazide
CID 9277379
[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742
2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate (CID 45351914) is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate is CCOc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
The InChIKey is ACTFCGDCLJDKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-21-14-7-5-12(6-8-14)15(19)11(2)22-16(20)13-9-17-18(3)10-13/h5-11H,4H2,1-3H3.
What are the key properties of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 45351914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).